CID 53403026

1060806-87-2

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CC(=O)C1=C(N=C(C=C1)Cl)OC
InChI
InChI=1S/C8H8ClNO2/c1-5(11)6-3-4-7(9)10-8(6)12-2/h3-4H,1-2H3
InChIKey
ZXNBEQZZKUIUJK-UHFFFAOYSA-N
Compound name
1-(6-chloro-2-methoxy-3-pyridinyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

185.02435 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.031626 132.8
[M+Na]+ 208.013568 143.3
[M-H]- 184.017074 135.8
[M+NH4]+ 203.058173 152.7
[M+K]+ 223.987508 140.6
[M+H-H2O]+ 168.021610 127.6
[M+HCOO]- 230.022551 151.6
[M+CH3COO]- 244.038201 181.0
[M+Na-2H]- 205.999016 138.8
[M]+ 185.02380142 137.2
[M]- 185.02489858 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe